title: Alkane hydroxylation by peroxy acids: a comparison with the cytochrome P450 hydroxylation.
abstract: Alkane hydroxylation by peroxy acids proceeds by a synchronous nonconcerted peroxy oxygen insertion into the C-H bond according to density functional theory. A comparable reaction sequence, initiated by homolytic peroxy bond cleavage, can be formulated for the alkane hydroxylation by the cytochrome P450 hydroperoxo-heme Compound 0. This hydroxylation reaction proceeds by a two-step process because the formed reactive intermediate, Compound II, is significantly stabilized.
authors.affiliation: Vrije Universiteit, FEW, Department of Chemistry, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
authors.forename: André R
authors.initials: AR
authors.lastname: Groenhof
authors.forename: Andreas W
authors.initials: AW
authors.lastname: Ehlers
authors.forename: Koop
authors.initials: K
authors.lastname: Lammertsma
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D002073:Butanes / Q000737:chemistry / Q000378:metabolism; D002384:Catalysis; D003577:Cytochrome P-450 Enzyme System / Q000737:chemistry / Q000378:metabolism*; D006900:Hydroxylation; D008958:Models, Molecular; D008968:Molecular Conformation; D010545:Peroxides / Q000737:chemistry*; D011166:Porphyrins / Q000737:chemistry; D011407:Propane / Q000737:chemistry / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D000473:Alkanes; D002073:Butanes; D010545:Peroxides; D011166:Porphyrins; C046888:butane; D003577:Cytochrome P-450 Enzyme System; D011407:Propane